Problems with linear molecule g03 vibrations

Bugs item #2823257, was opened at 2009-07-17 15:06
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Robert Ditchfield (ditcrd)
Assigned to: Nobody/Anonymous (nobody)
Summary: Problems with linear molecule g03 vibrations

Initial Comment:
Animating vibrations for non-linear polyatomic molecules using the g03 output (.log) file appears to work fine. However, for linear triatomics, for example, CO2, there are problems. The frequencies appear to be read correctly, but in contrast to a non-linear triatomic, they are not presented in order of increasing value, and each normal mode is associated with the incorrect frequency. For example, one sees an animation of the symmetric stretching mode when one clicks on the value of the angle bending frequency. Clicking on the second angle bending frequency does not produce an animation.

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